3-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

• ChemBase ID: 181021
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C(=C\c1ccc(cc1)OC)(/NC(=O)c1ccccc1)\C(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)NCCC(=O)O)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-27-16-9-7-14(8-10-16)13-17(20(26)21-12-11-18(23)24)22-19(25)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b17-13+
• InChIKey: WMMKYCRYHFISTQ-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164236931
• PubChem CID: 5803246

CALCULATED PROPERTIES

• Acid pKa: 3.7891703
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.08557766
• LogD (pH = 7.4): -1.6401105
• Log P: 1.627327
• Molar Refractivity: 100.7652 cm^3
• Polarizability: 37.897697 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds